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Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
2010
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Reason / purpose for cross-reference:
reference to same study
Reason / purpose for cross-reference:
reference to same study
Reason / purpose for cross-reference:
reference to same study
Reason / purpose for cross-reference:
reference to same study
Reason / purpose for cross-reference:
reference to same study
Reason / purpose for cross-reference:
reference to same study
Reason / purpose for cross-reference:
reference to same study
Reason / purpose for cross-reference:
reference to same study
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient)
Version / remarks:
HPLC method
Deviations:
no
GLP compliance:
yes
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
>= 2.79 - <= 3.96
Temp.:
30 °C
pH:
7
Remarks on result:
other: Temp is temperature of HPLC column

Results:

Prelimainary estimate: The Log10PoW was calculated to be 3.04 (DEGDB) and 3.88* (DPGDB).

* KOWWIN can not calculate specific values for different optical isomers.

Definitive test: Calibration: The retention times of the deadtime and retention times, capacity factors (k) and Log10POW values for the reference standards are shown in the following tables:

Table 3:

Dead time   Retention time (min) Mean retention time (min)
Injection 1  Injection 2
Thiourea  2.314 2.314 2.314

Table 4:

Standard Retention time (mins) Mean retention time (mins) Capacity Factor (k) Log10K Log10Pow
Injection 1 Injection 2
Benzene 5.23 5.268 5.266 1.28 0.106 2.1
Toulene 7.38 7.388 7.384 2.19 0.341 2.7
Naphpthalene 9.353 9.364 9.359 3.04 0.483 3.6
Phenanthracene 19.447 19.462 19.455 7.41 0.87 4.5
Triphenylamine 46.411 46.403 46.407 19.1 1.28 5.7
DDT 65.599 65.594 65.597 27.3 1.44 6.5

Partition coefficient of Sample:

The retention times, capacity factors and Log10Pow values determined for the sample are shown in the following table:

Table 4:

Peak number Injection retention time (mins) Capacity Factor (k) Log10K Log10PoW Mean Log10Pow Percentage Area normalisation (%)
1 1 3.152 0.362 -0.441 0.33 0.33 1.09
2 3.152 0.362 0.441 0.33
2 1 4.217 0.822 -8.49X10-2 1.48 1.48 0.964
2 4.217 0.822 -8.49X10-2 1.48
3 1 7.17 2.099 0.322 2.79 2.79 68.3
2 7.163 2.096 0.321 2.79
4 1 10.727 3.636 0.561 3.56 3.56 0.53
2 10.701 3.624 0.559 3.56
5 1 11.569 4 0.602 3.7 3.7 1.6
2 11.551 3.992 0.601 3.69
6 1 13.453 4.814 0.682 3.69 3.96 27.5
2 13.43 4.804 0.682 3.95

The partition coefficient result was taken from peak numbers 3 to 6 (see below calibration curve in graph) as these represented the main components of the test ietm and 95.9% by percentage area normalisation.

Hence, Mean log10Pow range: 2.79 to 3.96

Partition coefficient range: 619 to 9.02 X 103

Conclusions:
The partition coefficient of the Reaction mass of 2-[2-(benzoyloxy)ethoxy]ethyl benzoate, 1 -[2 -(benzoyloxy)propoxy]propan-2 -yl benzoate, and 2-[2-[2-(benzoyloxy)ethoxy]ethoxy]ethyl benzoate has been found to be 2.79 - 3.96 at 30 °C.
Executive summary:

The partition coefficient of the Reaction mass of 2-[2-(benzoyloxy)ethoxy]ethyl benzoate, 1 -[2 -(benzoyloxy)propoxy]propan-2 -yl benzoate, and 2-[2-[2-(benzoyloxy)ethoxy]ethoxy]ethyl benzoate has been found to be 2.79 - 3.96 at 30 °C.

Description of key information

EU Method A.8 (Partition Coefficient) – HPLC Method(Fox J.M. and White D.F., 2010)

Key value for chemical safety assessment

Log Kow (Log Pow):
3.96
at the temperature of:
30 °C

Additional information

The partition coefficient of the Reaction mass of 2-[2-(benzoyloxy)ethoxy]ethyl benzoate, 1 -[2 -(benzoyloxy)propoxy]propan-2 -yl benzoate, and 2-[2-[2-(benzoyloxy)ethoxy]ethoxy]ethyl benzoate has been found to be 2.79 - 3.96 at 30 °C.

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